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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -154.591104 |
| Energy at 298.15K | -154.597820 |
| Nuclear repulsion energy | 83.772142 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3167 | 3030 | 28.02 | |||
| 2 | A1 | 3019 | 2888 | 52.30 | |||
| 3 | A1 | 1527 | 1461 | 0.28 | |||
| 4 | A1 | 1501 | 1436 | 0.50 | |||
| 5 | A1 | 1287 | 1231 | 9.73 | |||
| 6 | A1 | 992 | 949 | 32.52 | |||
| 7 | A1 | 428 | 409 | 2.32 | |||
| 8 | A2 | 3073 | 2940 | 0.00 | |||
| 9 | A2 | 1486 | 1422 | 0.00 | |||
| 10 | A2 | 1173 | 1123 | 0.00 | |||
| 11 | A2 | 207 | 198 | 0.00 | |||
| 12 | B1 | 3070 | 2937 | 144.91 | |||
| 13 | B1 | 1495 | 1430 | 9.22 | |||
| 14 | B1 | 1208 | 1155 | 10.60 | |||
| 15 | B1 | 263 | 251 | 6.08 | |||
| 16 | B2 | 3165 | 3028 | 34.22 | |||
| 17 | B2 | 3006 | 2876 | 50.38 | |||
| 18 | B2 | 1504 | 1439 | 14.11 | |||
| 19 | B2 | 1469 | 1405 | 12.02 | |||
| 20 | B2 | 1246 | 1192 | 126.69 | |||
| 21 | B2 | 1142 | 1093 | 11.57 |
| A | B | C |
|---|---|---|
| 1.28200 | 0.33748 | 0.29793 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.598 |
| C2 | 0.000 | 1.162 | -0.197 |
| C3 | 0.000 | -1.162 | -0.197 |
| H4 | 0.000 | 2.031 | 0.482 |
| H5 | 0.000 | -2.031 | 0.482 |
| H6 | 0.899 | 1.216 | -0.847 |
| H7 | -0.899 | 1.216 | -0.847 |
| H8 | -0.899 | -1.216 | -0.847 |
| H9 | 0.899 | -1.216 | -0.847 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4082 | 1.4082 | 2.0339 | 2.0339 | 2.0921 | 2.0921 | 2.0921 | 2.0921 | C2 | 1.4082 | 2.3245 | 1.1019 | 3.2640 | 1.1109 | 1.1109 | 2.6246 | 2.6246 | C3 | 1.4082 | 2.3245 | 3.2640 | 1.1019 | 2.6246 | 2.6246 | 1.1109 | 1.1109 | H4 | 2.0339 | 1.1019 | 3.2640 | 4.0610 | 1.7992 | 1.7992 | 3.6215 | 3.6215 | H5 | 2.0339 | 3.2640 | 1.1019 | 4.0610 | 3.6215 | 3.6215 | 1.7992 | 1.7992 | H6 | 2.0921 | 1.1109 | 2.6246 | 1.7992 | 3.6215 | 1.7981 | 3.0249 | 2.4325 | H7 | 2.0921 | 1.1109 | 2.6246 | 1.7992 | 3.6215 | 1.7981 | 2.4325 | 3.0249 | H8 | 2.0921 | 2.6246 | 1.1109 | 3.6215 | 1.7992 | 3.0249 | 2.4325 | 1.7981 | H9 | 2.0921 | 2.6246 | 1.1109 | 3.6215 | 1.7992 | 2.4325 | 3.0249 | 1.7981 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.618 | O1 | C2 | H6 | 111.757 | |
| O1 | C2 | H7 | 111.757 | O1 | C3 | H5 | 107.618 | |
| O1 | C3 | H8 | 111.757 | O1 | C3 | H9 | 111.757 | |
| C2 | O1 | C3 | 111.244 | H4 | C2 | H6 | 108.791 | |
| H4 | C2 | H7 | 108.791 | H5 | C3 | H8 | 108.791 | |
| H5 | C3 | H9 | 108.791 | H6 | C2 | H7 | 108.055 | |
| H8 | C3 | H9 | 108.055 |